Identity Proton-Transfer Reactions from C−H, N−H, and O−H Acids. An ab Initio, DFT, and CPCM-B3LYP Aqueous Solvent Model Study

2003 ◽  
Vol 125 (38) ◽  
pp. 11730-11745 ◽  
Author(s):  
James R. Keeffe ◽  
Scott Gronert ◽  
Michael E. Colvin ◽  
Ngoc L. Tran
Keyword(s):  
Proton Transfer ◽  
Ab Initio ◽  
Transfer Reactions ◽  
Model Study ◽  
Aqueous Solvent ◽  
Solvent Model ◽  
Proton Transfer Reactions ◽  
Ab Initio Dft

scholarly journals On the development of a gold-standard potential energy surface for the OH− + CH3I reaction

2020 ◽  
Vol 22 (7) ◽  
pp. 3775-3778 ◽  
Author(s):  
Domonkos A. Tasi ◽  
Tibor Győri ◽  
Gábor Czakó
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Gold Standard ◽  
Energy Surface ◽  
Transfer Reactions ◽  
Standard Potential ◽  
Proton Transfer Reactions

We develop the first accurate full-dimensional ab initio PES for the OH− + CH3I SN2 and proton-transfer reactions treating the failure of CCSD(T) at certain geometries.

scholarly journals High-level ab initio potential energy surface and dynamics of the F−+ CH3I SN2 and proton-transfer reactions

2017 ◽  
Vol 8 (4) ◽  
pp. 3164-3170 ◽  
Author(s):  
Balázs Olasz ◽  
István Szabó ◽  
Gábor Czakó
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Transfer Reactions ◽  
Proton Transfer Reactions ◽  
High Level

The first analyticalab initiopotential energy surface reveals the dynamics and different mechanisms of the F−+ CH3I reaction.

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